Adsorption and diffusion of molecular nitrogen in single wall carbon nanotubes

被引:75
作者
Arora, G [1 ]
Wagner, NJ [1 ]
Sandler, SI [1 ]
机构
[1] Univ Delaware, Dept Chem Engn, Ctr Mol & Engn Thermodynam, Newark, DE 19716 USA
关键词
D O I
10.1021/la036432f
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Using molecular simulation, the adsorption and self-diffusion of diatomic nitrogen molecules inside a single wall carbon nanotube have been studied over a range of nanotube diameters (8.61-15.66 Angstrom) and loadings at temperatures of 100 and 298 K. Nitrogen adsorption energy is found to increase as the nanotube diameter is reduced toward the molecular diameter of nitrogen. A discrete organization of the nitrogen into adsorbed layers is observed at high loadings that follows a regular progression determined primarily by geometric considerations. The formation of an adsorbate core at the center of the nanotube is found to increase the self-diffusion of nitrogen. A "wormlike" phase is found for the adsorbed nitrogen in the (15, 0) carbon nanotube at high loadings and at 100 K.
引用
收藏
页码:6268 / 6277
页数:10
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